N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide

C12H16N2O4S — CID 47315253

IUPACN-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C12H16N2O4S/c1-9-5-4-8-11(14(15)16)12(9)19(17,18)13-10-6-2-3-7-10/h4-5,8,10,13H,2-3,6-7H2,1H3
InChIKeyDJDBAYCENANABY-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.12
Rot. Bonds4

About N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide

N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 47315253) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
PubChem CID47315253
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C12H16N2O4S/c1-9-5-4-8-11(14(15)16)12(9)19(17,18)13-10-6-2-3-7-10/h4-5,8,10,13H,2-3,6-7H2,1H3
InChIKeyDJDBAYCENANABY-UHFFFAOYSA-N
XLogP2.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
2-chloro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960582
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide (CID 47315253) is N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is DJDBAYCENANABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-5-4-8-11(14(15)16)12(9)19(17,18)13-10-6-2-3-7-10/h4-5,8,10,13H,2-3,6-7H2,1H3.
What are the key properties of N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide?
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 47315253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).